1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 749317
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)C1COCC1
• Canonical SMILES: CSCCc1nc(n(n1)C1CCCCC1)C1CCOC1
• InChI: InChI=1S/C15H25N3OS/c1-20-10-8-14-16-15(12-7-9-19-11-12)18(17-14)13-5-3-2-4-6-13/h12-13H,2-11H2,1H3
• InChIKey: RGQQHYGIXPHOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-[2-(methylthio)ethyl]-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0913744
• LogD (pH = 7.4): 3.091575
• Log P: 3.0915773
• 摩尔折射率: 95.2917 cm^3
• 极化性: 32.251907 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.35
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5